Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100 Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on 1 cores, 3 groups ******************************************************************************* You are running the GPU port of VASP! When publishing results obtained with this version, please cite: - M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096 - M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017 in addition to the usual required citations (see manual). GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson. ******************************************************************************* ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Please note that VASP has recently been ported to GPU by means of | | OpenACC. You are running the CUDA-C GPU-port of VASP, which is | | deprecated and no longer actively developed, maintained, or | | supported. In the near future, the CUDA-C GPU-port of VASP will be | | dropped completely. We encourage you to switch to the OpenACC | | GPU-port of VASP as soon as possible. | | | ----------------------------------------------------------------------------- vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. POSCAR found type information on POSCAR SiO ClH POSCAR found : 4 types and 75 ions NWRITE = 1 NWRITE = 1 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- NWRITE = 1 LDA part: xc-table for Pade appr. of Perdew WARNING: The GPU port of VASP has been extensively tested for: ALGO=Normal, Fast, and VeryFast. Other algorithms may produce incorrect results or yield suboptimal performance. Handle with care! ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- POSCAR, INCAR and KPOINTS ok, starting setup creating 32 CUDA streams... creating 32 CUDA streams... creating 32 CUDA streams... creating 32 CUFFT plans with grid size 54 x 126 x 40... creating 32 CUFFT plans with grid size 54 x 126 x 40... creating 32 CUFFT plans with grid size 54 x 126 x 40... FFT: planning ... WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.259851343958E+04 0.25985E+04 -0.10132E+05 3735 0.851E+02 DAV: 2 0.523039216915E+03 -0.20755E+04 -0.19791E+04 4869 0.227E+02 DAV: 3 0.214272449460E+03 -0.30877E+03 -0.30343E+03 4221 0.923E+01 DAV: 4 0.204508155436E+03 -0.97643E+01 -0.97190E+01 4428 0.183E+01 DAV: 5 0.204218651084E+03 -0.28950E+00 -0.28929E+00 4788 0.282E+00 0.342E+03 DAV: 6 0.429287862878E+03 0.22507E+03 -0.41595E+02 3879 0.458E+01 0.156E+03 DAV: 7 0.399629214413E+03 -0.29659E+02 -0.32825E+02 4005 0.344E+01 0.295E+02 DAV: 8 -0.905714327306E+03 -0.13053E+04 -0.12827E+04 4590 0.139E+01 0.189E+02 DAV: 9 0.431126204620E+03 0.13368E+04 -0.46352E+03 4113 0.350E+01 0.141E+02 DAV: 10 0.323681022368E+03 -0.10745E+03 -0.66871E+02 4761 0.282E+01 0.114E+02 DAV: 11 0.385800644744E+03 0.62120E+02 -0.18595E+03 4599 0.408E+01 0.947E+01 DAV: 12 0.381223149660E+03 -0.45775E+01 -0.60068E+01 4248 0.150E+01 0.527E+01 DAV: 13 0.384063188399E+03 0.28400E+01 -0.16758E+01 4302 0.713E+00 0.586E+01 DAV: 14 0.383417572568E+03 -0.64562E+00 -0.13539E+01 4140 0.589E+00 0.555E+01 DAV: 15 0.381989047642E+03 -0.14285E+01 -0.10681E+02 4275 0.413E+00 0.225E+01 ----------------------------------------------------------------------------- | | | EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### | | E R R R R O O R R ### ### ### | | E R R R R O O R R ### ### ### | | EEEEE RRRRRR RRRRRR O O RRRRRR # # # | | E R R R R O O R R | | E R R R R O O R R ### ### ### | | EEEEEEE R R R R OOOOOOO R R ### ### ### | | | | Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 | | | | ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- | | | ----------------------------------------------------------------------------- ***************************** Error running VASP parallel with MPI #!/bin/bash cd "/home/user/MD/TaskServer/Tasks/172.16.0.39-32000-task47580" export PATH="/home/user/MD/Linux-x86_64/IntelMPI5/bin:$PATH" export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/home/user/MD/Linux-x86_64/IntelMPI5/lib:/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64" "/home/user/MD/Linux-x86_64/IntelMPI5/bin/mpirun" -r ssh -np 3 "/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64/vasp_gpu" 1 1 1 *****************************